4-chloro-1-(cyclopropylmethyl)-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)indazol-3-amine

C25H29ClFN7 — CID 176565979

IUPAC4-chloro-1-(cyclopropylmethyl)-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)indazol-3-amine
SMILESC[C@@H]1CN(c2cc(Cl)c3c(Nc4cc(F)c5nn(C)cc5c4)nn(CC4CC4)c3c2)C[C@@H](C)N1
InChIInChI=1S/C25H29ClFN7/c1-14-10-33(11-15(2)28-14)19-8-20(26)23-22(9-19)34(12-16-4-5-16)31-25(23)29-18-6-17-13-32(3)30-24(17)21(27)7-18/h6-9,13-16,28H,4-5,10-12H2,1-3H3,(H,29,31)/t14-,15-/m1/s1
InChIKeyRWANSFLZYQLPFO-HUUCEWRRSA-N
MW482.01 g/mol
LogP5.06
Rot. Bonds5

About 4-chloro-1-(cyclopropylmethyl)-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)indazol-3-amine

4-chloro-1-(cyclopropylmethyl)-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)indazol-3-amine (PubChem CID 176565979) has the molecular formula C25H29ClFN7 and a molecular weight of 482.01 g/mol. Its IUPAC name is 4-chloro-1-(cyclopropylmethyl)-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)indazol-3-amine.

Molecular Properties

Compound Name4-chloro-1-(cyclopropylmethyl)-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)indazol-3-amine
PubChem CID176565979
Molecular FormulaC25H29ClFN7
Molecular Weight482.01 g/mol
Exact Mass481.22
IUPAC Name4-chloro-1-(cyclopropylmethyl)-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)indazol-3-amine
SMILESC[C@@H]1CN(c2cc(Cl)c3c(Nc4cc(F)c5nn(C)cc5c4)nn(CC4CC4)c3c2)C[C@@H](C)N1
InChIInChI=1S/C25H29ClFN7/c1-14-10-33(11-15(2)28-14)19-8-20(26)23-22(9-19)34(12-16-4-5-16)31-25(23)29-18-6-17-13-32(3)30-24(17)21(27)7-18/h6-9,13-16,28H,4-5,10-12H2,1-3H3,(H,29,31)/t14-,15-/m1/s1
InChIKeyRWANSFLZYQLPFO-HUUCEWRRSA-N
XLogP5.06
TPSA62.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine
CID 176567106
4-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)-1,2-benzoxazol-3-amine
CID 176565980
N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-fluoro-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine
CID 176566226
8-cyclopropyl-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)isoquinolin-1-amine
CID 176567493
5-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)quinazolin-4-amine
CID 176567187
N-[4-(difluoromethyl)-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine
CID 176566734
5-[[4-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-yl]amino]-2-methylindazole-7-carbonitrile
CID 176566250
6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)-4-methoxy-1H-pyrazolo[4,3-c]pyridin-3-amine
CID 176566909
[4-chloro-6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-[(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]indazol-1-yl]-cyclopropylmethanone
CID 176566032
N-[4-cyclopropyl-6-(3-methylpiperazin-1-yl)-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine
CID 176567167
N-[4-(difluoromethyl)-6-(3-methylpiperazin-1-yl)-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine
CID 176566634
N-[4-chloro-6-[(3S,5R)-3-[4-[[3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-6-piperazin-1-yl-1H-indazol-4-yl]sulfanylmethyl]phenyl]-5-methylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine
CID 176566943

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(cyclopropylmethyl)-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)indazol-3-amine?
The IUPAC name of 4-chloro-1-(cyclopropylmethyl)-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)indazol-3-amine (CID 176565979) is 4-chloro-1-(cyclopropylmethyl)-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)indazol-3-amine.
What is the SMILES notation for 4-chloro-1-(cyclopropylmethyl)-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)indazol-3-amine?
The canonical SMILES for 4-chloro-1-(cyclopropylmethyl)-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)indazol-3-amine is C[C@@H]1CN(c2cc(Cl)c3c(Nc4cc(F)c5nn(C)cc5c4)nn(CC4CC4)c3c2)C[C@@H](C)N1.
What is the InChIKey of 4-chloro-1-(cyclopropylmethyl)-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)indazol-3-amine?
The InChIKey is RWANSFLZYQLPFO-HUUCEWRRSA-N. The full InChI is InChI=1S/C25H29ClFN7/c1-14-10-33(11-15(2)28-14)19-8-20(26)23-22(9-19)34(12-16-4-5-16)31-25(23)29-18-6-17-13-32(3)30-24(17)21(27)7-18/h6-9,13-16,28H,4-5,10-12H2,1-3H3,(H,29,31)/t14-,15-/m1/s1.
What are the key properties of 4-chloro-1-(cyclopropylmethyl)-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)indazol-3-amine?
4-chloro-1-(cyclopropylmethyl)-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)indazol-3-amine has a molecular weight of 482.01 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(cyclopropylmethyl)-6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)indazol-3-amine is sourced from PubChem (CID 176565979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).